tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H33N3O5S2 — CID 25039081

About tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 25039081) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 25039081
• Molecular Formula: C28H33N3O5S2
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.19
• IUPAC Name: tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N=[S@@](C)(=O)c1ccc(N=[S@@](C)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C28H33N3O5S2/c1-28(2,3)36-27(33)29-25(20-21-12-8-6-9-13-21)26(32)31-38(5,35)24-18-16-22(17-19-24)30-37(4,34)23-14-10-7-11-15-23/h6-19,25H,20H2,1-5H3,(H,29,33)/t25-,37-,38-/m0/s1
• InChIKey: NRVJEPMNJQZKEB-AEQKYQOESA-N
• XLogP: 5.59
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 25039081) is tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N=[S@@](C)(=O)c1ccc(N=[S@@](C)(=O)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is NRVJEPMNJQZKEB-AEQKYQOESA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-28(2,3)36-27(33)29-25(20-21-12-8-6-9-13-21)26(32)31-38(5,35)24-18-16-22(17-19-24)30-37(4,34)23-14-10-7-11-15-23/h6-19,25H,20H2,1-5H3,(H,29,33)/t25-,37-,38-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 25039081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).